ChemSpider 2D Image | benzodioxole | C7H6O2

benzodioxole

  • Molecular FormulaC7H6O2
  • Average mass122.121 Da
  • Monoisotopic mass122.036781 Da
  • ChemSpider ID10608160

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

3H-1,2-Benzodioxol [German] [ACD/IUPAC Name]
3H-1,2-Benzodioxole [ACD/Index Name] [ACD/IUPAC Name]
3H-1,2-Benzodioxole [French] [ACD/Index Name] [ACD/IUPAC Name]
benzodioxole
2,3-Benzofuran
205-992-0 [EINECS]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.2±0.1 g/cm3
Boiling Point: 148.4±33.0 °C at 760 mmHg
Vapour Pressure: 5.4±0.3 mmHg at 25°C
Enthalpy of Vaporization: 36.9±3.0 kJ/mol
Flash Point: 75.7±32.2 °C
Index of Refraction: 1.558
Molar Refractivity: 32.4±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 1.57
ACD/LogD (pH 5.5): 1.87
ACD/BCF (pH 5.5): 15.47
ACD/KOC (pH 5.5): 247.22
ACD/LogD (pH 7.4): 1.87
ACD/BCF (pH 7.4): 15.47
ACD/KOC (pH 7.4): 247.22
Polar Surface Area: 18 Å2
Polarizability: 12.9±0.5 10-24cm3
Surface Tension: 46.4±3.0 dyne/cm
Molar Volume: 100.6±3.0 cm3

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  1.72

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  190.75  (Adapted Stein & Brown method)
    Melting Pt (deg C):  3.73  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.571  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  3364
       log Kow used: 1.72 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  602.27 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Peroxy Acids

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.96E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.727E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.72  (KowWin est)
  Log Kaw used:  -1.917  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.637
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6894
   Biowin2 (Non-Linear Model)     :   0.7815
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9293  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6715  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3260
   Biowin6 (MITI Non-Linear Model):   0.3444
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4470
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  69.3 Pa (0.52 mm Hg)
  Log Koa (Koawin est  ): 3.637
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.33E-008 
       Octanol/air (Koa) model:  1.06E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.56E-006 
       Mackay model           :  3.46E-006 
       Octanol/air (Koa) model:  8.51E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  26.7965 E-12 cm3/molecule-sec
      Half-Life =     0.399 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.790 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.51E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  996.2
      Log Koc:  2.998 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.623 (BCF = 4.194)
       log Kow used: 1.72 (estimated)

 Volatilization from Water:
    Henry LC:  0.000296 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      3.313  hours
    Half-Life from Model Lake :      128.8  hours   (5.367 days)

 Removal In Wastewater Treatment:
    Total removal:              13.92  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  percent
    Total to Air:               12.07  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       3.6             9.58         1000       
   Water     40.5            360          1000       
   Soil      55.8            720          1000       
   Sediment  0.111           3.24e+003    0          
     Persistence Time: 213 hr

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